Details of the Drug

General Information of Drug (ID: DMG4KIU)

Drug Name

(S)-secoantioquine hydrochloride

Synonyms

CHEMBL506299; (S)-Secoantioquine HCl

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

675.2

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C37H39ClN2O8
IUPAC Name: 4-hydroxy-3-[5-[[(1S)-7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenyl]benzaldehyde;hydrochloride
Canonical SMILES: CN1CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)C=O)O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)O)OC.Cl
InChI: InChI=1S/C37H38N2O8.ClH/c1-38-12-11-24-18-33(46-5)35(42)36(47-32-19-25-23(17-31(32)45-4)10-13-39(2)37(25)43)34(24)28(38)16-21-7-9-30(44-3)27(14-21)26-15-22(20-40)6-8-29(26)41;/h6-9,14-15,17-20,28,41-42H,10-13,16H2,1-5H3;1H/t28-;/m0./s1
InChIKey: UOCXQPQQPWZQIB-JCOPYZAKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	Displacement activity of bisbenzylisoquinoline alkaloids at striatal 3H-SCH 23390 and 3H-raclopride binding sites. J Nat Prod. 1992 Sep;55(9):1281-6.